The role that changes in the crystal temperature and the doping concentration play in shaping the character of the steady-state and transient transport response of electrons within bulk wurtzite zinc oxide will be examined. Monte Carlo electron transport simulations are drawn upon for the purposes of this analysis. We find that both the crystal temperature and the doping concentration greatly influence the character of the steady-state and transient electron transport response. In particular, for the case of steady-state electron transport, the peak drift velocity decreases by 30% as the crystal temperature is increased from 100 to 700 K, this decrease in velocity being only 20% as the doping concentration is increased from 1015 to 1019 cm-3. The impact on the transient electron drift velocity is not as acute.

The discovery and optimization of phase-change and shape memory alloys remain a tedious and expensive process. Here a simple computational method is proposed to determine the ideal phase- change material for a given alloy composed of three elements. Using first-principles calculations, within a high-throughput framework, the ideal composition of a phase-change material between any two assumed phases can be determined. This ideal composition minimizes the interface strain during the structural transformation. Then one can target this ideal composition experimentally to produce alloys with low mechanical failure rates for a potentially wide variety of applications. Here we will provide evidence of the effectiveness of our calculations for a well-known phase- change material in which we predict the ideal composition and compare it to experimental results.

TiO2 has been widely studied as a photocatalytic material due to its non-toxicity, chemical inertness, and high photocatalytic activity. Here, we explore the operational behavior of a novel TiO2 micropillars array being developed to use solar radiation to treat recycled wastewater in long-duration space missions. A Light Capture model was developed to model light absorption. The Lattice Boltzmann method was used to simulate water flow, and the finite element method was used to model waste mass transfer.

Layered zirconium hydrogen phosphate intercalation compounds can be easily tuned, leading to potential applications in many fields, specifically by introducing them in different polymeric composites as nanofillers. Employing first-principles density functional theory based calculations, we have investigated ground state electronic structure properties of α-zirconium hydrogen phosphate (α-ZrP). We discuss the structure and electronic band structure, where projected density of states calculations have been discussed to understand the different atomic orbitals contributions to electronic bands. ZrP has numerous properties of interest for use in many semiconductor device structures, specifically, layered zirconium hydrogen phosphate has substantial promise for both optical devices and for high power electronics due to its large direct band gap. Our structural calculations suggest that layered zirconium hydrogen phosphate exhibits monoclinic structure. The calculated structural parameters and band gap are in good agreement with available experimental data.

Unlike the conventional layer by layer growth ,three dimensional growth experiments of SiC single crystal by the Chemical Particle Deposition (CPD)method were carried out both on the polar and nonpolar plane of the SiC seed crystal. The comparison of the morphology of the grown crystals on both samples indicated that the electric field formed by the seed crystal strongly effected the diffusion of the supplied Si and C atoms and their compounds to grow the epitaxial crystal. In spite of the low ionicity of Si-C bonds, this remarkable effect of the electric field on the three dimensional crystal growth mechanism in the CPD method strongly suggested its contribution to the ordering of the stacked layers with its long working range, beyond the deformed boundary layers between the seed surface and the grown crystal.

Given the potential of Titanium Dioxide in diverse areas including alternative energy, drug delivery and protein adsorption, it is imperative that the underlying mechanism of surface-water interactions be thoroughly understood. Interaction lifetimes between the surface and the surface-adjacent water molecules have a major bearing on interfacial behaviour. Our study employs Molecular Dynamics simulations to understand interfacial interactions of water with a Titanium Dioxide surface, with focus on these interfacial interaction lifetimes. Two polymorphs of Titanium Dioxide, Anatase (101) and Rutile (110) are studied.

Simulation tools are playing an increasingly important role in materials science and engineering and beyond their well established importance in research and development, these tools have a significant pedagogical potential. We describe a set of online simulation tools and learning modules designed to help students explore important concepts in materials science where hands-on activities with high-fidelity simulations can provide insight not easily acquired otherwise. The online tools, which involve density functional theory and molecular dynamics simulations, have been designed with non-expert end-users in mind and only a few clicks are required to perform most simulations, yet they are powered by research-grade codes and expert users can access advanced options. All tools and modules are available for online simulation in nanoHUB.org and access is open and free of charge. Importantly, instructors and students do not need to download or install any software. The learning modules cover a range of topics from electronic structure of crystals and doping, plastic deformation in metals, and physical properties of polymers. These modules have been used in several core undergraduate courses at Purdue’s School of Materials Engineering, they are self contained, and are easy to incorporate into existing classes.